9583677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 7 7 8 9 9 10 10 10 11 12 12 13 13 14 16 16 17 17 18 19 19 19 8 11 15 19 15 5 7 22 14 20 8 9 15 11 21 12 13 14 23 16 24 17 25 26 18 27 18 28 20 29 30 31 1 1 1 1 2 1 1 1 2 3 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 5 -1 4 14 10 26 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 4.7753 3.475 5.625 1.4321 0.1457 -7.4709 2.4749 3.7771 2.2292 -2.1582 3.4161 -3.0381 -2.6558 -0.7223 4.399 -4.4154 -4.0332 -4.9129 3.9813 -6.3237 1.2641 1.6311 3.5501 -2.6656 -1.9944 -0.3897 -5.0886 -4.4061 4.5776 3.1295 4.5763 1.8572 -1.8465 -1.0484 -0.1164 0.2839 0.3947 0.8232 0.4658 2.1995 -0.4584 2.8986 -1.5408 0.8448 -0.6886 -0.8205 -1.3201 1.0654 -0.0172 -3.1862 0.21 2.6901 -1.1135 3.9712 -2.562 1.7072 -1.7437 -2.1741 2.087 -3.3643 -3.8713 -3.3628 0.0011 0.0007 0.0016 -0.0021 -0.0008 0.0023 -0.0012 -0.0001 -0.0013 -0.0009 -0.0001 -0.0025 0.0013 -0.0018 0.0005 -0.0021 0.0019 0.0001 0.0022 0.0014 -0.0022 -0.0023 0.0001 -0.0042 0.0025 -0.0037 -0.0033 0.0038 -0.8974 0.0021 0.9029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00923C3D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.8101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122343468348045746 10595046 47 18342457088559704821 11405975 8 18412267250517774483 12107183 9 17981331079592222225 12236239 1 18343581867669915853 12403259 415 17967242092671710965 12617007 42 17022911150994340764 13167372 99 18272375235471313313 13167823 11 18342174500690917287 13533116 47 18341894082339081673 13785724 45 17911810067823598366 14341114 176 18409453600241371773 14933364 13 18335142007735690197 15183329 4 18412830170448713553 15196674 1 18338517542534289985 15250474 111 18200861993572059183 17844677 252 18411143515253661553 1813 80 16877663456792713372 18335252 114 18337942417045229061 18335252 98 18263087776894714147 19427546 62 18191587660837028352 20157964 124 18412263956146015309 20281389 69 18334575742352612821 20645477 70 18343588434622294094 21065198 57 18409730694277360099 21267235 1 18340493279246160046 21279426 13 18263356993670934181 21315764 268 18408318883115220237 21859007 373 17678160630301423885 221357 26 18335700516165588772 23081809 10 17917710215253880469 23402539 116 18201715180973056509 23559900 14 18338513139881439112 29717793 49 17917998273703390668 300161 21 17917709157869083820 3004659 81 18407759231569568288 3014965 18 18336542725219539703 335352 9 18410857664274839438 3421961 26 18411415078068130986 351380 180 18411136965491676245 3545911 37 18409167744260960117 4073 2 18041847327733246682 4214541 1 18410856551371822721 5104073 3 18410013281771901123 59755656 215 17967530130390234331 6025842 7 18410858789482248892 77779 3 18410293652757457969 8272917 22 18411703214338482358 9709674 26 18335143154065021882 9971528 1 17967813877125063740 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 388.76 16.26 2.66 0.6 17.29 0.6 0 -0.12 0.01 -5 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 817.344 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 19 9 2 12 13 16 17 6 18 5 15 11 14 10 8 4 20 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.08 10 0.09 11 -0.11 12 -0.15 13 -0.15 14 0.3 15 0.81 16 -0.15 17 -0.15 18 0.07 19 0.28 2 -0.43 20 0.48 21 0.15 22 0.4 23 0.15 24 0.15 25 0.15 26 0.06 27 0.15 28 0.15 3 -0.57 4 -0.44 5 -0.49 6 -0.56 7 0.08 8 -0.05 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 11 rings 6 10 12 13 16 17 18 rings 20 0 0 0 1 1 0 0 1 2